Details of the Drug

General Information of Drug (ID: DMRXPFM)

Drug Name

BZ5

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

336.4

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C16H16O6S
IUPAC Name: (1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Canonical SMILES: C1[C@H]([C@@H](C(=O)[C@@H]([C@]1(C(=O)O)O)CC2=CC3=C(C=C2)SC=C3)O)O
InChI: InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1
InChIKey: WFQJMZIPFQUOBR-FJXFWJLJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

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References

1	Identification of potent nontoxic poly(ADP-Ribose) polymerase-1 inhibitors: chemopotentiation and pharmacological studies. Clin Cancer Res. 2003 Jul;9(7):2711-8.